Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:35:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 58 15 2530 2530 355 Max 59 59 16 2537 2537 362 Sum 4195 4195 1147 182291 182291 25899 bravais-lattice index = 14 lattice parameter (alat) = 13.7984 a.u. unit-cell volume = 1886.0694 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.798401 celldm(2)= 1.000000 celldm(3)= 0.828974 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.828974 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.206311 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4144868 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4144868 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3015777), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6031555), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3015777), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6031555), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3015777), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6031555), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3015777), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6031555), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 182291 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 658, 100) NL pseudopotentials 1.99 Mb ( 329, 396) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2532) G-vector shells 0.01 Mb ( 1205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.02 Mb ( 658, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.21 Mb ( 396, 2, 100) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 83.69971, renormalised to 84.00000 Starting wfc are 68 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 108.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.02E-04, avg # of iterations = 6.7 total cpu time spent up to now is 27.7 secs total energy = -518.33434125 Ry Harris-Foulkes estimate = -518.54918679 Ry estimated scf accuracy < 0.33688232 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 4.9 total cpu time spent up to now is 37.8 secs total energy = -518.41681409 Ry Harris-Foulkes estimate = -518.47580502 Ry estimated scf accuracy < 0.10874888 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.4 secs total energy = -518.43761747 Ry Harris-Foulkes estimate = -518.44207962 Ry estimated scf accuracy < 0.00930904 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.4 total cpu time spent up to now is 57.2 secs total energy = -518.43962409 Ry Harris-Foulkes estimate = -518.44262496 Ry estimated scf accuracy < 0.00842319 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.8 total cpu time spent up to now is 65.4 secs total energy = -518.44116260 Ry Harris-Foulkes estimate = -518.44113950 Ry estimated scf accuracy < 0.00012056 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.3 total cpu time spent up to now is 74.4 secs total energy = -518.44119577 Ry Harris-Foulkes estimate = -518.44120710 Ry estimated scf accuracy < 0.00004135 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 2.1 total cpu time spent up to now is 81.2 secs total energy = -518.44119976 Ry Harris-Foulkes estimate = -518.44120098 Ry estimated scf accuracy < 0.00000321 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.4 secs total energy = -518.44120061 Ry Harris-Foulkes estimate = -518.44120066 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 3.2 total cpu time spent up to now is 98.7 secs total energy = -518.44120070 Ry Harris-Foulkes estimate = -518.44120071 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 105.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22833 PWs) bands (ev): -50.4802 -50.4802 -50.4534 -50.4534 -27.2331 -27.2331 -27.1962 -27.1962 -26.6200 -26.6200 -26.5885 -26.5885 -26.5800 -26.5800 -26.3883 -26.3883 -14.3519 -14.3519 -14.3200 -14.3200 -10.1718 -10.1718 -9.6583 -9.6583 -9.6573 -9.6573 -9.6528 -9.6528 -9.6008 -9.6008 -9.6006 -9.6006 -3.2458 -3.2458 -3.1023 -3.1023 -1.9476 -1.9476 -1.9184 -1.9184 -1.7042 -1.7042 -1.6555 -1.6555 0.0793 0.0793 0.7108 0.7108 0.9467 0.9467 1.4091 1.4091 1.4379 1.4379 1.5291 1.5291 1.5296 1.5296 1.8072 1.8072 1.8285 1.8285 1.8969 1.8969 1.9007 1.9007 2.2116 2.2116 2.3136 2.3136 2.5387 2.5387 2.7979 2.7979 2.9629 2.9629 2.9879 2.9879 3.1491 3.1491 6.1991 6.1991 7.3710 7.3710 7.3898 7.3898 7.7501 7.7501 7.7572 7.7572 8.5686 8.5686 8.5784 8.5784 9.0824 9.0824 9.1106 9.1106 9.3739 9.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3016 ( 22791 PWs) bands (ev): -50.4763 -50.4763 -50.4574 -50.4574 -27.2246 -27.2246 -27.1989 -27.1989 -26.6142 -26.6142 -26.5859 -26.5859 -26.5630 -26.5630 -26.4211 -26.4211 -14.3457 -14.3457 -14.3232 -14.3232 -10.1063 -10.1063 -9.7450 -9.7450 -9.6477 -9.6477 -9.6439 -9.6439 -9.6077 -9.6077 -9.6069 -9.6069 -3.2278 -3.2278 -3.1317 -3.1317 -1.9376 -1.9376 -1.8639 -1.8639 -1.7661 -1.7661 -1.7150 -1.7150 0.2790 0.2790 0.5298 0.5298 1.2468 1.2468 1.3832 1.3832 1.4321 1.4321 1.5530 1.5530 1.5679 1.5679 1.6032 1.6032 1.6387 1.6387 1.9635 1.9635 1.9817 1.9817 2.3972 2.3972 2.4547 2.4547 2.5417 2.5417 2.6212 2.6212 2.9178 2.9178 3.0128 3.0128 3.0521 3.0521 6.5707 6.5707 7.4292 7.4292 7.4487 7.4487 7.6789 7.6789 7.6934 7.6934 8.5227 8.5227 8.7688 8.7688 8.7700 8.7700 9.2035 9.2035 9.2110 9.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6032 ( 22652 PWs) bands (ev): -50.4669 -50.4669 -50.4669 -50.4669 -27.2088 -27.2088 -27.2088 -27.2088 -26.6000 -26.6000 -26.6000 -26.6000 -26.4957 -26.4957 -26.4957 -26.4957 -14.3329 -14.3329 -14.3329 -14.3329 -9.9361 -9.9361 -9.9361 -9.9361 -9.6263 -9.6263 -9.6263 -9.6263 -9.6241 -9.6241 -9.6241 -9.6241 -3.1859 -3.1859 -3.1859 -3.1859 -1.8774 -1.8774 -1.8774 -1.8774 -1.7919 -1.7919 -1.7919 -1.7919 0.5210 0.5210 0.5210 0.5210 1.3871 1.3871 1.3871 1.3871 1.4577 1.4577 1.4577 1.4577 1.6549 1.6549 1.6549 1.6549 1.7909 1.7909 1.7909 1.7909 1.8069 1.8069 1.8069 1.8069 2.8066 2.8066 2.8066 2.8066 2.8472 2.8472 2.8472 2.8472 2.9063 2.9063 2.9063 2.9063 7.4663 7.4663 7.4663 7.4663 7.5504 7.5504 7.5504 7.5504 7.5718 7.5718 7.5718 7.5718 8.9777 8.9777 8.9777 8.9777 8.9804 8.9804 8.9804 8.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9964 0.9964 0.3612 0.3612 0.3612 0.3612 0.1047 0.1047 0.1047 0.1047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 22800 PWs) bands (ev): -50.4802 -50.4802 -50.4534 -50.4534 -27.2331 -27.2331 -27.1962 -27.1962 -26.6200 -26.6200 -26.5885 -26.5885 -26.5800 -26.5800 -26.3883 -26.3883 -14.3466 -14.3466 -14.3230 -14.3230 -10.1613 -10.1613 -9.6929 -9.6929 -9.6617 -9.6617 -9.6598 -9.6598 -9.5976 -9.5976 -9.5911 -9.5911 -3.1994 -3.1994 -3.0964 -3.0964 -1.8713 -1.8713 -1.8298 -1.8298 -1.6808 -1.6808 -1.6563 -1.6563 0.2445 0.2445 0.6126 0.6126 0.9850 0.9850 1.3514 1.3514 1.4248 1.4248 1.5083 1.5083 1.5792 1.5792 1.6890 1.6890 1.8598 1.8598 1.9221 1.9221 1.9464 1.9464 2.0482 2.0482 2.2226 2.2226 2.4163 2.4163 2.5592 2.5592 2.8385 2.8385 2.9304 2.9304 3.0477 3.0477 6.2693 6.2693 7.4333 7.4333 7.5304 7.5304 7.7665 7.7665 7.7761 7.7762 8.6172 8.6172 8.6254 8.6254 9.0594 9.0594 9.0890 9.0891 9.3829 9.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7113 0.7113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3016 ( 22790 PWs) bands (ev): -50.4763 -50.4763 -50.4574 -50.4574 -27.2246 -27.2246 -27.1989 -27.1989 -26.6142 -26.6142 -26.5859 -26.5859 -26.5630 -26.5630 -26.4211 -26.4211 -14.3416 -14.3416 -14.3250 -14.3250 -10.0913 -10.0913 -9.7334 -9.7334 -9.6758 -9.6758 -9.6502 -9.6502 -9.6257 -9.6257 -9.6055 -9.6055 -3.1868 -3.1868 -3.1167 -3.1167 -1.8581 -1.8581 -1.8019 -1.8019 -1.7390 -1.7390 -1.6804 -1.6804 0.3952 0.3952 0.5993 0.5993 1.1949 1.1949 1.2955 1.2955 1.3843 1.3843 1.4675 1.4675 1.5701 1.5701 1.6051 1.6051 1.6417 1.6417 1.8517 1.8517 1.9931 1.9931 2.3053 2.3053 2.4530 2.4530 2.4641 2.4641 2.4987 2.4987 2.7429 2.7429 2.9207 2.9207 2.9485 2.9485 6.6448 6.6448 7.4700 7.4700 7.5486 7.5486 7.6860 7.6860 7.7048 7.7048 8.5582 8.5582 8.6423 8.6423 8.7866 8.7866 9.0521 9.0521 9.1817 9.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.3927 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6032 ( 22784 PWs) bands (ev): -50.4669 -50.4669 -50.4669 -50.4669 -27.2088 -27.2088 -27.2088 -27.2088 -26.6000 -26.6000 -26.6000 -26.6000 -26.4957 -26.4957 -26.4957 -26.4957 -14.3318 -14.3318 -14.3318 -14.3318 -9.9146 -9.9146 -9.9146 -9.9146 -9.6583 -9.6583 -9.6583 -9.6583 -9.6266 -9.6266 -9.6266 -9.6266 -3.1559 -3.1559 -3.1559 -3.1559 -1.8176 -1.8176 -1.8176 -1.8176 -1.7435 -1.7435 -1.7435 -1.7435 0.6224 0.6224 0.6224 0.6224 1.2215 1.2215 1.2215 1.2215 1.4222 1.4222 1.4222 1.4222 1.6621 1.6621 1.6621 1.6621 1.7818 1.7818 1.7818 1.7818 1.8170 1.8170 1.8170 1.8170 2.6609 2.6609 2.6609 2.6609 2.7134 2.7134 2.7134 2.7134 2.8516 2.8516 2.8516 2.8516 7.5162 7.5162 7.5162 7.5162 7.5687 7.5687 7.5687 7.5687 7.5990 7.5990 7.5990 7.5990 8.8649 8.8649 8.8649 8.8649 8.9876 8.9876 8.9876 8.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8750 0.8750 0.8750 0.8750 0.1280 0.1280 0.1280 0.1280 0.0156 0.0156 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22778 PWs) bands (ev): -50.4802 -50.4802 -50.4534 -50.4534 -27.2331 -27.2331 -27.1962 -27.1962 -26.6200 -26.6200 -26.5885 -26.5885 -26.5800 -26.5800 -26.3883 -26.3883 -14.3387 -14.3387 -14.3285 -14.3285 -10.1495 -10.1495 -9.7252 -9.7252 -9.6659 -9.6659 -9.6654 -9.6654 -9.5950 -9.5950 -9.5861 -9.5861 -3.1406 -3.1406 -3.1034 -3.1034 -1.7932 -1.7932 -1.7058 -1.7058 -1.6784 -1.6784 -1.6560 -1.6560 0.4355 0.4355 0.5216 0.5216 1.0539 1.0539 1.2497 1.2497 1.4319 1.4319 1.4930 1.4930 1.6135 1.6135 1.6873 1.6873 1.7356 1.7356 1.9249 1.9249 1.9429 1.9429 1.9853 1.9853 2.1121 2.1121 2.2036 2.2036 2.3355 2.3355 2.7840 2.7840 2.9096 2.9096 2.9437 2.9437 6.3262 6.3262 7.4874 7.4874 7.6585 7.6585 7.7801 7.7801 7.7922 7.7922 8.6649 8.6649 8.6746 8.6746 8.8712 8.8712 9.0875 9.0875 9.3952 9.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3016 ( 22788 PWs) bands (ev): -50.4763 -50.4763 -50.4574 -50.4574 -27.2246 -27.2246 -27.1989 -27.1989 -26.6142 -26.6142 -26.5859 -26.5859 -26.5630 -26.5630 -26.4211 -26.4211 -14.3357 -14.3357 -14.3285 -14.3285 -10.0737 -10.0737 -9.7330 -9.7330 -9.6779 -9.6779 -9.6629 -9.6629 -9.6542 -9.6542 -9.6041 -9.6041 -3.1379 -3.1379 -3.1102 -3.1102 -1.7913 -1.7913 -1.7343 -1.7343 -1.6773 -1.6773 -1.6584 -1.6584 0.5211 0.5211 0.7044 0.7044 1.0452 1.0452 1.2648 1.2648 1.3615 1.3615 1.4633 1.4633 1.5070 1.5070 1.5885 1.5885 1.6453 1.6453 1.7111 1.7111 2.0191 2.0191 2.1019 2.1019 2.3802 2.3802 2.4029 2.4029 2.5109 2.5109 2.5623 2.5623 2.8429 2.8429 2.8757 2.8757 6.7095 6.7095 7.5042 7.5042 7.6377 7.6377 7.6883 7.6883 7.7164 7.7164 8.5535 8.5535 8.6012 8.6012 8.8089 8.8089 8.9539 8.9539 9.1774 9.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6032 ( 22824 PWs) bands (ev): -50.4669 -50.4669 -50.4669 -50.4669 -27.2088 -27.2088 -27.2088 -27.2088 -26.6000 -26.6000 -26.6000 -26.6000 -26.4957 -26.4957 -26.4957 -26.4957 -14.3307 -14.3307 -14.3307 -14.3307 -9.8858 -9.8858 -9.8858 -9.8858 -9.6985 -9.6985 -9.6985 -9.6985 -9.6280 -9.6280 -9.6280 -9.6280 -3.1262 -3.1262 -3.1262 -3.1262 -1.7733 -1.7733 -1.7733 -1.7733 -1.6703 -1.6703 -1.6703 -1.6703 0.7312 0.7312 0.7312 0.7312 1.0800 1.0800 1.0800 1.0800 1.4136 1.4136 1.4136 1.4136 1.5796 1.5796 1.5796 1.5796 1.7952 1.7952 1.7952 1.7952 1.8341 1.8341 1.8341 1.8341 2.4998 2.4998 2.4998 2.4998 2.5755 2.5755 2.5755 2.5755 2.8241 2.8241 2.8241 2.8241 7.5235 7.5235 7.5235 7.5235 7.6153 7.6153 7.6153 7.6153 7.6411 7.6411 7.6411 7.6411 8.7372 8.7372 8.7372 8.7372 8.9941 8.9941 8.9941 8.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8026 0.8026 0.8026 0.8026 0.0048 0.0048 0.0048 0.0048 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22786 PWs) bands (ev): -50.4802 -50.4802 -50.4534 -50.4534 -27.2331 -27.2331 -27.1962 -27.1962 -26.6200 -26.6200 -26.5885 -26.5885 -26.5800 -26.5800 -26.3883 -26.3883 -14.3388 -14.3388 -14.3284 -14.3284 -10.1489 -10.1489 -9.7143 -9.7143 -9.7058 -9.7058 -9.6294 -9.6294 -9.6044 -9.6044 -9.5843 -9.5843 -3.1433 -3.1433 -3.1001 -3.1001 -1.7861 -1.7861 -1.7161 -1.7161 -1.6830 -1.6830 -1.6516 -1.6516 0.4626 0.4626 0.5178 0.5178 1.0112 1.0112 1.2752 1.2752 1.3870 1.3870 1.5233 1.5233 1.5799 1.5799 1.6402 1.6402 1.7884 1.7884 1.9527 1.9527 1.9630 1.9630 1.9782 1.9782 2.0853 2.0853 2.2903 2.2903 2.3906 2.3906 2.6677 2.6677 2.8984 2.8984 2.9430 2.9430 6.3348 6.3348 7.5270 7.5270 7.6190 7.6190 7.7801 7.7801 7.7920 7.7920 8.6634 8.6634 8.6694 8.6694 8.9878 8.9878 9.0813 9.0813 9.2132 9.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7593 0.7593 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3016 ( 22778 PWs) bands (ev): -50.4763 -50.4763 -50.4574 -50.4574 -27.2246 -27.2246 -27.1989 -27.1989 -26.6142 -26.6142 -26.5859 -26.5859 -26.5630 -26.5630 -26.4211 -26.4211 -14.3358 -14.3358 -14.3285 -14.3285 -10.0729 -10.0729 -9.7188 -9.7188 -9.7122 -9.7122 -9.6630 -9.6630 -9.6279 -9.6279 -9.6110 -9.6110 -3.1389 -3.1389 -3.1084 -3.1084 -1.7780 -1.7780 -1.7250 -1.7250 -1.7020 -1.7020 -1.6617 -1.6617 0.5533 0.5533 0.6948 0.6948 1.0539 1.0539 1.2500 1.2500 1.3306 1.3306 1.3937 1.3937 1.5189 1.5189 1.5982 1.5982 1.6295 1.6295 1.8184 1.8184 1.9996 1.9996 2.1682 2.1682 2.3264 2.3264 2.3753 2.3753 2.5233 2.5233 2.6423 2.6423 2.7883 2.7883 2.8380 2.8380 6.7175 6.7175 7.5322 7.5322 7.6060 7.6060 7.6938 7.6938 7.7143 7.7143 8.5982 8.5982 8.6073 8.6073 8.7167 8.7167 9.0365 9.0365 9.1343 9.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6825 0.6825 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6032 ( 22802 PWs) bands (ev): -50.4669 -50.4669 -50.4669 -50.4669 -27.2088 -27.2088 -27.2088 -27.2088 -26.6000 -26.6000 -26.6000 -26.6000 -26.4957 -26.4957 -26.4957 -26.4957 -14.3307 -14.3307 -14.3307 -14.3307 -9.8846 -9.8846 -9.8841 -9.8841 -9.7046 -9.7046 -9.7032 -9.7032 -9.6250 -9.6250 -9.6230 -9.6230 -3.1294 -3.1294 -3.1219 -3.1219 -1.7715 -1.7715 -1.7456 -1.7456 -1.6934 -1.6934 -1.6833 -1.6833 0.7475 0.7475 0.7545 0.7545 1.0843 1.0843 1.0887 1.0887 1.3132 1.3132 1.3666 1.3666 1.6170 1.6170 1.6190 1.6190 1.8020 1.8020 1.8023 1.8023 1.8267 1.8267 1.8636 1.8636 2.5071 2.5071 2.5206 2.5206 2.6084 2.6084 2.6231 2.6231 2.7457 2.7457 2.7719 2.7719 7.5361 7.5361 7.5564 7.5564 7.5926 7.5926 7.5954 7.5954 7.6323 7.6323 7.6471 7.6471 8.8032 8.8032 8.8051 8.8051 8.9237 8.9237 8.9261 8.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6172 0.6172 0.2670 0.2670 0.0248 0.0248 0.0203 0.0203 0.0014 0.0014 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5426 ev ! total energy = -518.44120071 Ry Harris-Foulkes estimate = -518.44120071 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.79054688 Ry hartree contribution = 156.67767290 Ry xc contribution = -106.64083147 Ry ewald contribution = -310.68595128 Ry smearing contrib. (-TS) = -0.00154398 Ry convergence has been achieved in 10 iterations Writing output data file CsTiCl3.save init_run : 2.60s CPU 2.74s WALL ( 1 calls) electrons : 100.72s CPU 101.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 86.32s CPU 86.98s WALL ( 11 calls) sum_band : 11.26s CPU 11.35s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 3.06s CPU 3.07s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.35s WALL ( 276 calls) cegterg : 80.24s CPU 80.80s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.01s CPU 0.99s WALL ( 132 calls) addusdens : 0.42s CPU 0.42s WALL ( 11 calls) Called by *egterg: h_psi : 52.79s CPU 53.29s WALL ( 717 calls) s_psi : 3.57s CPU 3.56s WALL ( 717 calls) g_psi : 0.10s CPU 0.10s WALL ( 573 calls) cdiaghg : 15.59s CPU 15.56s WALL ( 693 calls) cegterg:over : 3.50s CPU 3.52s WALL ( 573 calls) cegterg:upda : 2.91s CPU 2.93s WALL ( 573 calls) cegterg:last : 1.27s CPU 1.29s WALL ( 144 calls) cdiaghg:chol : 0.65s CPU 0.67s WALL ( 693 calls) cdiaghg:inve : 0.54s CPU 0.48s WALL ( 693 calls) cdiaghg:para : 0.92s CPU 1.04s WALL ( 1386 calls) Called by h_psi: h_psi:vloc : 42.12s CPU 42.76s WALL ( 717 calls) h_psi:vnl : 10.55s CPU 10.40s WALL ( 717 calls) add_vuspsi : 5.72s CPU 5.68s WALL ( 717 calls) General routines calbec : 6.46s CPU 6.36s WALL ( 849 calls) fft : 0.16s CPU 0.15s WALL ( 211 calls) fftw : 48.21s CPU 48.90s WALL ( 174128 calls) Parallel routines fft_scatter : 29.92s CPU 30.21s WALL ( 174339 calls) PWSCF : 1m49.42s CPU 1m53.22s WALL This run was terminated on: 6:37:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=